(2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide

• ChemBase ID: 318994
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(C)ncc1S(=O)(=O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H18N4O4S/c1-9-17-8-13(24(2,22)23)15(18-9)19-12(14(16)21)7-10-3-5-11(20)6-4-10/h3-6,8,12,20H,7H2,1-2H3,(H2,16,21)(H,17,18,19)/t12-/m0/s1
• InChIKey: CFEYBJMOTWTOBN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propanamide
• Synonyms: N-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.50253
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.22172001
• LogD (pH = 7.4): 0.21860272
• Log P: 0.22200796
• Molar Refractivity: 90.8582 cm^3
• Polarizability: 34.441936 Å^3
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.87
• LOG S: -1.63
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 6